Molecule

ID:4772

General Information
Structure
Molecular Formula
C₁₆H₁₁ClO₂
Molecular Mass
270.71034
Exact Mass
270.04475727
Charge
0
InChI
InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
InChIKey
YHEHVRSGKUYDON-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O
Isomeric Smiles
c1(c(c2c(cc1)cc(cc2)c1ccc(cc1)O)Cl)O
Calculated Properties
JChem
Acid pKa
7.777281
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.6045904
LogD (pH = 7.4)
4.4555907
Log P
4.606862
Molar Refractivity
76.411
Polarizability
31.937624
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.35
LOG S
-4.63
Solubility (Water)
6.30e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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